(4aS,7aR)-4-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide

C17H28N4O4S — CID 133123422

IUPAC(4aS,7aR)-4-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
SMILESCOCCN1CCN(Cc2noc(C3CCCC3)n2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C17H28N4O4S/c1-24-9-8-20-6-7-21(15-12-26(22,23)11-14(15)20)10-16-18-17(25-19-16)13-4-2-3-5-13/h13-15H,2-12H2,1H3/t14-,15+/m0/s1
InChIKeyUBYVOOPVFGUUGW-LSDHHAIUSA-N
MW384.50 g/mol
LogP0.66
Rot. Bonds6

About (4aS,7aR)-4-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide

(4aS,7aR)-4-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide (PubChem CID 133123422) has the molecular formula C17H28N4O4S and a molecular weight of 384.50 g/mol. Its IUPAC name is (4aS,7aR)-4-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide.

Molecular Properties

Compound Name(4aS,7aR)-4-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
PubChem CID133123422
Molecular FormulaC17H28N4O4S
Molecular Weight384.50 g/mol
Exact Mass384.18
IUPAC Name(4aS,7aR)-4-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
SMILESCOCCN1CCN(Cc2noc(C3CCCC3)n2)[C@@H]2CS(=O)(=O)C[C@@H]21
InChIInChI=1S/C17H28N4O4S/c1-24-9-8-20-6-7-21(15-12-26(22,23)11-14(15)20)10-16-18-17(25-19-16)13-4-2-3-5-13/h13-15H,2-12H2,1H3/t14-,15+/m0/s1
InChIKeyUBYVOOPVFGUUGW-LSDHHAIUSA-N
XLogP0.66
TPSA88.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (4aS,7aR)-4-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide with MolForge

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Related Compounds

1-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-N,N-dimethyl-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine-4-carboxamide
CID 156605046
(4aR,7aS)-4-[(4-ethylphenyl)methyl]-1-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70723526
(4aS,7aR)-1-(2-methoxyethyl)-4-(1,3-thiazol-2-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 133112078
(4aS,7aR)-4-[(5-chlorothiophen-2-yl)methyl]-1-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 133134396
methyl 1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperidine-2-carboxylate
CID 78969711
(4aR,7aS)-4-(1H-imidazol-5-ylmethyl)-1-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70752977
(4aR,7aS)-1-(2-methoxyethyl)-4-(2-methylpropyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70737110
(4aR,7aS)-1-(2-methoxyethyl)-4-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70742901
3-[(4aR,7aS)-6,6-dioxo-4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-1-yl]propanoic acid
CID 72935914
[(4aR,7aS)-1-(2-methoxyethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-(5-propan-2-yl-1,2-oxazol-3-yl)methanone
CID 70707813
2-[1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-2-yl]acetic acid
CID 61495168
(3S)-4-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-3-ethylmorpholine
CID 70777105

Frequently Asked Questions

What is the IUPAC name of (4aS,7aR)-4-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The IUPAC name of (4aS,7aR)-4-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide (CID 133123422) is (4aS,7aR)-4-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide.
What is the SMILES notation for (4aS,7aR)-4-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The canonical SMILES for (4aS,7aR)-4-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide is COCCN1CCN(Cc2noc(C3CCCC3)n2)[C@@H]2CS(=O)(=O)C[C@@H]21.
What is the InChIKey of (4aS,7aR)-4-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
The InChIKey is UBYVOOPVFGUUGW-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H28N4O4S/c1-24-9-8-20-6-7-21(15-12-26(22,23)11-14(15)20)10-16-18-17(25-19-16)13-4-2-3-5-13/h13-15H,2-12H2,1H3/t14-,15+/m0/s1.
What are the key properties of (4aS,7aR)-4-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide?
(4aS,7aR)-4-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide has a molecular weight of 384.50 g/mol, XLogP of 0.66, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aR)-4-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-1-(2-methoxyethyl)-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazine 6,6-dioxide is sourced from PubChem (CID 133123422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).